2-{4-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]piperazin-1-yl}-1,3-thiazole-4-carboxamide

• ChemBase ID: 735634
• Molecular Formular: C16H18ClFN4O2S
• Molecular Mass: 384.8561232
• Monoisotopic Mass: 384.08230274
• SMILES: n1c(scc1C(=O)N)N1CCN(Cc2c(c(ccc2Cl)OC)F)CC1
• Canonical SMILES: COc1ccc(c(c1F)CN1CCN(CC1)c1scc(n1)C(=O)N)Cl
• InChI: InChI=1S/C16H18ClFN4O2S/c1-24-13-3-2-11(17)10(14(13)18)8-21-4-6-22(7-5-21)16-20-12(9-25-16)15(19)23/h2-3,9H,4-8H2,1H3,(H2,19,23)
• InChIKey: RJVHVRMWAIBURE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]piperazin-1-yl}-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: 2-{4-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]piperazin-1-yl}-1,3-thiazole-4-carboxamide
• Synonyms: 2-[4-(6-chloro-2-fluoro-3-methoxybenzyl)piperazin-1-yl]-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.214373
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5024674
• LogD (pH = 7.4): 2.8155992
• Log P: 2.8214912
• Molar Refractivity: 96.0218 cm^3
• Polarizability: 35.899033 Å^3
• Polar Surface Area: 71.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.49
• LOG S: -4.13
• Polar Surface Area: 71.69 Å^2
• Rotatable Bonds: 5